PubChemLite - Okanin 3',4'-diglucoside (C27H32O16)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H32O16/c28-8-16-19(34)21(36)23(38)26(41-16)40-15-6-3-11(12(30)4-1-10-2-5-13(31)14(32)7-10)18(33)25(15)43-27-24(39)22(37)20(35)17(9-29)42-27/h1-7,16-17,19-24,26-29,31-39H,8-9H2/b4-1+

InChIKey

WHEBILOMSWILSO-DAFODLJHSA-N

Compound name

(E)-3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]phenyl]prop-2-en-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	613.17628	231.8
[M+Na]+	635.15822	234.9
[M-H]-	611.16172	227.6
[M+NH4]+	630.20282	232.7
[M+K]+	651.13216	230.6
[M+H-H2O]+	595.16626	221.6
[M+HCOO]-	657.16720	234.7
[M+CH3COO]-	671.18285	238.9
[M+Na-2H]-	633.14367	255.4
[M]+	612.16845	238.4
[M]-	612.16955	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.17628

231.8

[M+Na]+

635.15822

234.9

[M-H]-

611.16172

227.6

[M+NH4]+

630.20282

232.7

[M+K]+

651.13216

230.6

[M+H-H2O]+

595.16626

221.6

[M+HCOO]-

657.16720

234.7

[M+CH3COO]-

671.18285

238.9

[M+Na-2H]-

633.14367

255.4

[M]+

612.16845

238.4

[M]-

612.16955

238.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Okanin 3',4'-diglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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